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Motivated by the newly discovered Co-based superconductor Na2CoSe2O, we performed systematic calculations of its electronic band structures using the density functional theory (DFT) plus the dynamical mean-field theory (DMFT) approaches.…
We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
The electronic and magnetic properties of a new diluted magnetic semiconductor (DMS) Ba$_{1-x}$K$_{x}$(Zn$_{1-y}$Mn$_{y}$)$_{2}$As$_{2}$, which is isostructural to so-called 122-type Fe-based superconductors, are investigated by x-ray…
The electronic structure of the new superconductor, SmO$_{1-x}$F$_x$FeAs ($x=0.15$), has been studied by angle-integrated photoemission spectroscopy. Our data show a sharp feature very close to the Fermi energy, and a relative flat…
We have investigated electronic structures of a room temperature diluted magnetic semiconductor : Co-doped anatase $\rm TiO_{2}$. We have obtained the half-metallic ground state in the local-spin-density approximation(LSDA) but the…
Based on first-principle FLAPW-GGA calculations, we have investigated structural and electronic properties of the recently synthesized tetragonal (space group P4/nmm) nickel-based pnictide oxide superconductors: 3.3K (Ni2P2)(Sr4Sc2O6) and…
In correlated metals derived from Mott insulators, the motion of an electron is impeded by Coulomb repulsion due to other electrons. This phenomenon causes a substantial reduction in the electron's kinetic energy leading to remarkable…
The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…
Once again the condensed matter world has been surprised by the discovery of yet another class of high temperature superconductors. The discovery of iron-pnictide (FeAs) and chalcogenide (FeSe) based superconductors with a $T_c$ of up to 55…
We briefly review the recently constructed two orbital microscopic model for iron-based superconductors based on $S_4$ symmetry (PRX 2 021009(2012)). With this faithful representation of the kinematics of the tri-layer FeAs or FeSe…
The electronic structures of R2Fe3Si5 (where R = Lu, Tm, Er, Tb, Yb) intermetallics have been calculated from first principles in local-spin density (LSDA) and LSDA + U approaches. The majority of rare-earth iron silicides, except for the…
We have measured element-specific Fe-phonon densities of states (Fe-PDOS) of LaFeAsO_{1-x}F_{x} (x = 0, 0.11) and La_{1-x}Ca_{x}FePO (x = 0.13) by using nuclear resonant inelastic scattering of synchrotron radiation. The Fe-PDOS of…
Material structures containing tetrahedral FeAs bonds, depending on their density and geometrical distribution, can host several competing quantum ground states ranging from superconductivity to ferromagnetism. Here we examine structures of…
Analogs of the high-T$_c$ cuprates have been long sought after in transition metal oxides. Due to the strong spin-orbit coupling (SOC), the $5d$ perovskite iridates Sr$_2$IrO$_4$ exhibit a low-energy electronic structure remarkably similar…
High-temperature superconductivity in iron-arsenic materials (pnictides) near an antiferromagnetic phase raises the possibility of spin-fluctuation-mediated pairing. However, the interplay between antiferromagnetic fluctuations and…
Strongly interacting electrons can exhibit novel collective phases, among which the electronic nematic phases are perhaps the most surprising as they spontaneously break rotational symmetry of the underlying crystal lattice. The electron…
High-resolution and high-flux neutron as well as X-ray powder-diffraction experiments were performed on the oxypnictide series LaO(1-x)FxFeAs with 0<x<0.15 in order to study the crystal and magnetic structure. The magnetic symmetry of the…
Iron-based chalcogenides are complex superconducting systems in which orbitally-dependent electronic correlations play an important role. Here, using high-resolution angle-resolved photoemission spectroscopy, we investigate the effect of…
The {\em around-mean-field} LSDA+U correlated band theory is applied to investigate the electronic and magnetic structure of $fcc$-Pu-Am alloys. Despite a lattice expansion caused by the Am atoms, neither tendency to 5$f$ localization nor…
By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…